Gaussian 09 GINC-KIMIK2064 CBGUSER 000202331 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 170.14579999999995 1 1 AuxInfo=1/0/N:7,8,14,12,13,10,11,5,6,2,3,9,4,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,14.4/rA:34N4CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s2s4;s3s4;s1;s1;s4;s9;s9;s10;s11;s12s13;s2;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25275.inp" -scrdir="/scratch/" chk=000202331.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000202331 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 2 3 7 8 5 15 16 6 17 18 5 6 9 19 20 21 22 23 24 25 26 27 28 29 10 11 12 30 13 31 14 32 14 33 34 1.5352 1.5352 1.5124 1.5154 1.5284 1.1146 1.1163 1.5284 1.1163 1.1146 1.5406 1.5406 1.5144 1.1225 1.1148 1.1088 1.1088 1.1147 1.1084 1.1058 1.1058 1.1069 1.1064 1.1069 1.4022 1.4029 1.3983 1.0892 1.3976 1.0867 1.398 1.0913 1.3987 1.0908 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 2 3 3 7 1 1 1 5 5 15 1 1 1 6 6 17 5 5 5 6 6 9 2 2 2 4 4 20 3 3 3 4 4 22 1 1 1 24 24 25 1 1 1 27 27 28 4 4 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 7 8 7 8 8 5 15 16 15 16 16 6 17 18 17 18 18 6 9 19 9 19 19 4 20 21 20 21 21 4 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 10 11 11 12 30 30 13 31 31 14 32 32 14 33 33 13 34 34 110.0673 110.3608 108.748 110.3613 108.7481 108.5058 112.0574 109.2697 108.5624 110.3573 109.9033 106.52 112.0571 108.5626 109.2701 109.9033 110.3578 106.5192 110.2148 110.8028 108.1141 110.8052 108.1135 108.6966 111.7347 109.0817 111.4451 109.3306 110.7746 104.1758 111.734 111.4465 109.0823 110.7737 109.3309 104.1752 111.3151 111.7751 111.775 107.1352 107.1354 107.4406 111.8191 111.9057 111.8188 107.0813 106.8172 107.0818 119.1976 121.1903 119.6121 120.1017 120.5976 119.3006 120.0862 120.6457 119.268 120.1888 119.8515 119.9598 120.2059 119.95 119.8441 119.8053 120.1033 120.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3 3 3 7 7 7 8 8 8 2 2 2 7 7 7 8 8 8 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 7 7 7 1 1 1 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 6 6 6 9 9 9 19 19 19 5 5 5 9 9 9 19 19 19 5 5 6 6 19 19 4 4 11 11 4 4 10 10 9 9 30 30 9 9 31 31 10 10 32 32 11 11 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 5 15 16 5 15 16 5 15 16 6 17 18 6 17 18 6 17 18 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 4 20 21 4 20 21 4 20 21 4 22 23 4 22 23 4 22 23 2 20 21 2 20 21 2 20 21 3 22 23 3 22 23 3 22 23 10 11 10 11 10 11 12 30 12 30 13 31 13 31 14 32 14 32 14 33 14 33 13 34 13 34 12 34 12 34 -55.0713 -177.7058 66.499 66.9804 -55.6541 -171.4493 -174.1062 63.2593 -52.5359 55.0725 -66.4976 177.7078 -66.9789 171.451 55.6564 174.1074 52.5372 -63.2574 -60.9294 58.8345 179.3064 60.9488 -179.2873 -58.8154 -179.9901 -60.2262 60.2457 -60.1991 59.9336 -179.9333 179.9427 -59.9247 60.2085 59.8714 -179.9959 -59.8627 55.8403 176.836 -68.6893 177.8556 -61.1488 53.326 -64.957 56.0387 170.5134 -55.8425 68.6863 -176.8385 64.9548 -170.5164 -56.0412 -177.8585 -53.3296 61.1455 -54.6584 -175.5093 70.2449 -177.6692 61.4798 -52.766 63.3135 -57.5375 -171.7833 54.6594 -70.2443 175.5109 177.6689 52.7652 -61.4797 -63.3128 171.7835 57.5387 -118.6688 61.3285 118.6626 -61.3402 -0.0034 179.9938 179.9976 -0.0031 0.0003 179.9996 -179.9978 0.0036 -0.0006 -179.9992 -0.0003 179.9981 -179.9997 -0.0012 0.001 -179.9977 179.9996 0.0009 0.0007 -179.9978 -179.9978 0.0037 -0.001 179.9975 179.9976 -0.0039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 204 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38580 LenC2= 7255 LenP2D= 24502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 8.96D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00231 0.00457 0.00520 0.00530 0.00709 0.01443 0.01794 0.02054 0.02081 0.02087 0.02102 0.02110 0.02112 0.02113 0.02115 0.02227 0.03768 0.03869 0.04148 0.04559 0.04671 0.04735 0.04798 0.04985 0.05187 0.05371 0.05691 0.05762 0.05767 0.05815 0.05842 0.06602 0.06850 0.08238 0.08276 0.08328 0.08519 0.08806 0.08993 0.12169 0.12986 0.14142 0.14457 0.15198 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16014 0.16029 0.16342 0.17340 0.20416 0.21998 0.22005 0.23579 0.24975 0.26029 0.27316 0.27662 0.28197 0.28745 0.29869 0.30429 0.31243 0.31410 0.31905 0.31947 0.32100 0.32110 0.32117 0.32217 0.32359 0.32731 0.32819 0.32931 0.32966 0.33040 0.33052 0.33226 0.33471 0.34662 0.34695 0.34731 0.34920 0.35222 0.41615 0.41829 0.45343 0.45858 0.45924 0.46838 RFO step: Lambda=-2.09654689D-07. 1 2 3 0.00170924 0.00000163 0.00000000 0.00000096 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.93187 2.93177 2.88194 2.88390 2.90156 2.08643 2.08860 2.90107 2.08820 2.08644 2.93681 2.93682 2.88863 2.09864 2.08929 2.08925 2.08875 2.08938 2.07298 2.08032 2.08037 2.08072 2.07995 2.08068 2.67810 2.68268 2.67072 2.07367 2.66804 2.07554 2.66990 2.06922 2.67268 2.06955 2.06897 1.90200 1.93396 1.89997 1.93337 1.89999 1.89397 1.97196 1.86142 1.84178 1.95943 1.92787 1.89568 1.97051 1.84176 1.86161 1.92941 1.95902 1.89586 1.90835 1.96240 1.87471 1.95980 1.87391 1.88039 1.95587 1.87062 1.94173 1.91414 1.93159 1.84545 1.95686 1.94246 1.87039 1.93091 1.91367 1.84501 1.92144 1.89976 1.89932 1.91297 1.91281 1.91745 1.90632 1.90589 1.90614 1.91449 1.91618 1.91472 2.09657 2.11475 2.07186 2.10757 2.08939 2.08623 2.10623 2.10408 2.07288 2.09575 2.09237 2.09507 2.09663 2.09357 2.09298 2.08833 2.09785 2.09701 -0.94331 -3.10426 1.16488 1.18834 -0.97260 -2.98665 -3.01330 1.10894 -0.90511 0.94332 -1.16591 3.10295 -1.18869 2.98527 0.97094 3.01330 0.90407 -1.11026 -1.05342 1.04372 3.13309 1.05981 -3.12624 -1.03687 -3.13856 -1.04142 1.04795 -1.05964 1.03396 3.12773 -3.13090 -1.03729 1.05647 1.04667 3.14028 -1.04914 0.97997 3.08072 -1.19289 3.08597 -1.09645 0.91312 -1.07851 1.02225 3.03182 -0.98136 1.19191 -3.08197 1.07719 -3.03272 -1.02342 -3.08626 -0.91298 1.09632 -0.95295 -3.02822 1.22553 3.14096 1.06569 -0.96375 1.07524 -1.00002 -3.02947 0.95437 -1.22530 3.02966 -3.13803 0.96549 -1.06275 -1.07433 3.02919 1.00096 -2.08399 1.06115 2.03825 -1.09980 -0.02162 3.12352 -3.13832 0.00314 -0.00019 3.14127 3.13858 -0.00361 0.00048 3.14149 -0.00009 -3.14145 -3.14155 0.00027 -0.00050 3.14140 -3.14151 0.00039 0.00008 -3.14152 3.14144 -0.00015 0.00022 -3.14137 3.14150 -0.00009 -0.00005 -0.00005 -0.00007 -0.00005 -0.00005 -0.00003 -0.00001 -0.00006 -0.00001 -0.00003 -0.00001 0.00003 -0.00006 0.00003 -0.00001 0.00004 0.00005 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00005 0.00005 0.00003 0.00000 0.00002 0.00001 0.00006 0.00001 0.00006 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00005 -0.00001 -0.00007 0.00003 0.00000 -0.00002 0.00004 -0.00003 -0.00002 0.00005 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00000 -0.00002 0.00004 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00003 0.00005 0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 -0.00020 -0.00019 -0.00020 0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00009 -0.00003 -0.00003 0.00002 0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00006 0.00004 0.00006 0.00002 0.00006 0.00004 0.00007 0.00001 0.00006 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00003 0.00001 0.00005 0.00004 0.00006 -0.00001 -0.00001 -0.00014 0.00006 0.00007 0.00004 -0.00003 0.00000 -0.00014 0.00000 -0.00004 0.00003 0.00004 0.00002 -0.00005 0.00000 0.00001 0.00000 0.00001 0.00005 -0.00007 -0.00002 -0.00001 0.00000 0.00010 0.00000 -0.00007 0.00012 0.00005 0.00005 -0.00009 -0.00009 -0.00005 0.00007 0.00007 0.00008 -0.00007 -0.00009 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0.00001 0.00000 0.00001 -0.00005 -0.00003 -0.00006 0.00004 -0.00015 -0.00004 0.00000 -0.00020 -0.00001 -0.00003 -0.00004 0.00013 -0.00023 0.00015 0.00002 0.00010 0.00014 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00005 0.00003 0.00004 0.00004 0.00000 -0.00003 -0.00003 -0.00005 0.00003 0.00000 0.00004 0.00000 -0.00001 0.00016 0.00005 -0.00014 0.00012 -0.00010 -0.00010 -0.00017 -0.00001 0.00002 0.00004 0.00012 0.00001 -0.00022 0.00007 0.00003 0.00011 0.00003 -0.00002 -0.00003 0.00031 0.00004 -0.00065 0.00026 0.00011 -0.00008 0.00024 -0.00017 -0.00013 0.00043 -0.00032 0.00006 0.00000 0.00029 0.00001 -0.00010 -0.00027 0.00015 -0.00002 0.00001 -0.00004 -0.00003 -0.00007 0.00004 0.00004 0.00002 -0.00003 -0.00003 -0.00004 -0.00003 -0.00004 0.00006 -0.00005 0.00008 -0.00004 -0.00005 -0.00001 0.00006 0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00027 -0.00020 -0.00021 0.00003 0.00010 0.00009 -0.00016 -0.00009 -0.00010 0.00011 0.00006 0.00004 -0.00013 -0.00019 -0.00021 -0.00002 -0.00007 -0.00010 0.00021 0.00024 0.00015 0.00054 0.00056 0.00047 0.00042 0.00045 0.00035 -0.00015 -0.00014 -0.00015 -0.00021 -0.00020 -0.00021 -0.00024 -0.00023 -0.00024 0.00019 0.00014 -0.00019 0.00008 0.00003 -0.00030 0.00020 0.00015 -0.00018 0.00005 0.00011 -0.00005 0.00006 0.00013 -0.00004 0.00014 0.00020 0.00004 -0.00015 -0.00031 -0.00010 0.00051 0.00034 0.00055 0.00016 0.00000 0.00021 0.00010 0.00005 0.00043 0.00000 -0.00005 0.00033 -0.00008 -0.00013 0.00025 -0.00376 -0.00295 -0.00345 -0.00264 -0.00345 -0.00265 0.00081 0.00096 0.00003 0.00018 -0.00075 -0.00076 0.00004 0.00004 -0.00004 0.00001 -0.00019 -0.00014 -0.00010 -0.00008 -0.00009 -0.00008 -0.00001 0.00007 -0.00006 0.00002 0.00008 0.00000 0.00007 -0.00001 -0.00025 -0.00023 -0.00025 -0.00016 -0.00014 -0.00006 -0.00001 -0.00019 -0.00002 -0.00006 -0.00002 0.00014 -0.00015 0.00012 -0.00001 0.00012 0.00016 -0.00004 -0.00002 0.00002 0.00001 0.00003 0.00006 0.00003 0.00011 0.00008 0.00007 -0.00001 0.00004 -0.00001 0.00010 0.00001 0.00010 0.00002 0.00000 0.00015 0.00004 -0.00013 0.00010 -0.00008 -0.00009 -0.00012 0.00003 0.00008 0.00003 0.00011 -0.00014 -0.00016 0.00014 0.00007 0.00008 0.00003 -0.00016 -0.00003 0.00027 0.00008 -0.00062 0.00027 0.00006 -0.00008 0.00025 -0.00017 -0.00012 0.00048 -0.00038 0.00003 -0.00001 0.00029 0.00011 -0.00010 -0.00034 0.00027 0.00003 0.00006 -0.00013 -0.00012 -0.00012 0.00011 0.00011 0.00010 -0.00011 -0.00011 -0.00010 -0.00005 -0.00004 0.00008 -0.00006 0.00011 -0.00005 -0.00006 0.00001 0.00005 0.00000 -0.00002 0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00030 -0.00028 -0.00018 -0.00005 -0.00003 0.00007 -0.00022 -0.00020 -0.00010 0.00017 0.00007 0.00015 -0.00004 -0.00015 -0.00006 0.00006 -0.00005 0.00004 0.00019 0.00022 0.00013 0.00047 0.00050 0.00041 0.00038 0.00041 0.00032 -0.00021 -0.00020 -0.00019 -0.00027 -0.00026 -0.00026 -0.00029 -0.00028 -0.00028 0.00014 0.00010 -0.00030 0.00012 0.00008 -0.00032 0.00005 0.00001 -0.00040 0.00005 0.00022 -0.00003 0.00018 0.00035 0.00010 0.00005 0.00022 -0.00003 -0.00002 -0.00019 0.00007 0.00061 0.00044 0.00070 0.00033 0.00016 0.00042 -0.00002 -0.00012 0.00030 -0.00014 -0.00024 0.00018 -0.00025 -0.00035 0.00007 -0.00332 -0.00262 -0.00302 -0.00232 -0.00303 -0.00233 0.00073 0.00086 0.00005 0.00017 -0.00067 -0.00068 0.00002 0.00001 -0.00005 -0.00001 -0.00017 -0.00014 -0.00009 -0.00007 -0.00008 -0.00006 -0.00002 0.00006 -0.00006 0.00002 0.00009 0.00001 0.00007 -0.00001 2.93163 2.93154 2.88169 2.88374 2.90142 2.08637 2.08859 2.90088 2.08818 2.08639 2.93679 2.93696 2.88848 2.09876 2.08928 2.08937 2.08890 2.08935 2.07295 2.08034 2.08039 2.08075 2.08001 2.08071 2.67821 2.68276 2.67079 2.07366 2.66807 2.07553 2.66999 2.06923 2.67277 2.06957 2.06897 1.90215 1.93400 1.89984 1.93347 1.89991 1.89388 1.97185 1.86145 1.84185 1.95946 1.92798 1.89555 1.97035 1.84190 1.86168 1.92949 1.95905 1.89570 1.90832 1.96267 1.87479 1.95918 1.87418 1.88045 1.95579 1.87087 1.94156 1.91402 1.93207 1.84507 1.95689 1.94246 1.87067 1.93102 1.91357 1.84467 1.92171 1.89979 1.89938 1.91284 1.91270 1.91733 1.90643 1.90600 1.90623 1.91439 1.91607 1.91461 2.09652 2.11471 2.07194 2.10751 2.08949 2.08619 2.10617 2.10408 2.07293 2.09576 2.09235 2.09508 2.09666 2.09355 2.09298 2.08834 2.09785 2.09700 -0.94361 -3.10454 1.16470 1.18830 -0.97263 -2.98658 -3.01352 1.10874 -0.90521 0.94349 -1.16584 3.10311 -1.18873 2.98512 0.97088 3.01335 0.90402 -1.11022 -1.05323 1.04394 3.13322 1.06028 -3.12574 -1.03645 -3.13818 -1.04101 1.04827 -1.05985 1.03376 3.12753 -3.13117 -1.03756 1.05621 1.04638 3.13999 -1.04942 0.98011 3.08083 -1.19319 3.08610 -1.09637 0.91279 -1.07846 1.02225 3.03142 -0.98131 1.19213 -3.08200 1.07738 -3.03237 -1.02332 -3.08620 -0.91276 1.09629 -0.95297 -3.02841 1.22559 3.14157 1.06613 -0.96306 1.07558 -0.99987 -3.02905 0.95435 -1.22541 3.02995 -3.13817 0.96525 -1.06257 -1.07458 3.02884 1.00102 -2.08731 1.05853 2.03523 -1.10211 -0.02465 3.12119 -3.13759 0.00400 -0.00014 3.14145 3.13791 -0.00429 0.00050 3.14150 -0.00014 -3.14146 3.14146 0.00014 -0.00059 3.14133 -3.14159 0.00032 0.00006 -3.14146 3.14138 -0.00013 0.00030 -3.14137 3.14157 -0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000020 0.008077 0.001709 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.006100e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 2 3 7 8 5 15 16 6 17 18 5 6 9 19 20 21 22 23 24 25 26 27 28 29 10 11 12 30 13 31 14 32 14 33 34 1.5515 1.5514 1.5251 1.5261 1.5354 1.1041 1.1052 1.5352 1.105 1.1041 1.5541 1.5541 1.5286 1.1106 1.1056 1.1056 1.1053 1.1057 1.097 1.1009 1.1009 1.1011 1.1007 1.101 1.4172 1.4196 1.4133 1.0973 1.4119 1.0983 1.4128 1.095 1.4143 1.0952 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 2 3 3 7 1 1 1 5 5 15 1 1 1 6 6 17 5 5 5 6 6 9 2 2 2 4 4 20 3 3 3 4 4 22 1 1 1 24 24 25 1 1 1 27 27 28 4 4 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 7 8 7 8 8 5 15 16 15 16 16 6 17 18 17 18 18 6 9 19 9 19 19 4 20 21 20 21 21 4 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 10 11 11 12 30 30 13 31 31 14 32 32 14 33 33 13 34 34 108.9766 110.8078 108.86 110.774 108.8612 108.5167 112.9853 106.6514 105.5261 112.267 110.4587 108.6147 112.9017 105.5251 106.6622 110.5469 112.2438 108.6247 109.3402 112.4374 107.4127 112.2881 107.3671 107.7381 112.063 107.1787 111.2528 109.6723 110.6719 105.7365 112.1198 111.2949 107.1653 110.6332 109.6453 105.7114 110.0905 108.8482 108.8227 109.6049 109.5961 109.8615 109.2241 109.1993 109.2136 109.6922 109.7891 109.7051 120.1247 121.1662 118.7088 120.7546 119.713 119.5324 120.6782 120.5547 118.7671 120.0778 119.8837 120.0385 120.1282 119.9527 119.9191 119.6523 120.1977 120.15 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 3 3 3 7 7 7 8 8 8 2 2 2 7 7 7 8 8 8 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 7 7 7 1 1 1 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 6 6 6 9 9 9 19 19 19 5 5 5 9 9 9 19 19 19 5 5 6 6 19 19 4 4 11 11 4 4 10 10 9 9 30 30 9 9 31 31 10 10 32 32 11 11 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 5 15 16 5 15 16 5 15 16 6 17 18 6 17 18 6 17 18 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 4 20 21 4 20 21 4 20 21 4 22 23 4 22 23 4 22 23 2 20 21 2 20 21 2 20 21 3 22 23 3 22 23 3 22 23 10 11 10 11 10 11 12 30 12 30 13 31 13 31 14 32 14 32 14 33 14 33 13 34 13 34 12 34 12 -54.0478 -177.8608 66.7425 68.087 -55.7259 -171.1227 -172.6494 63.5376 -51.8591 54.0484 -66.8015 177.786 -68.1069 171.0432 55.6307 172.6492 51.7993 -63.6132 -60.3565 59.8007 179.5129 60.7224 -179.1204 -59.4081 -179.8264 -59.6693 60.043 -60.7132 59.2415 179.2055 -179.3872 -59.4325 60.5315 59.97 179.9246 -60.1114 56.148 176.5125 -68.3476 176.8133 -62.8222 52.3177 -61.7941 58.5704 173.7103 -56.2278 68.2916 -176.584 61.7187 -173.7619 -58.6376 -176.8295 -52.3101 62.8142 -54.6 -173.504 70.2175 179.9635 61.0595 -55.219 61.6069 -57.2971 -173.5756 54.6812 -70.2043 173.5864 -179.7961 55.3184 -60.8909 -61.5547 173.5597 57.3505 -119.4037 60.7997 116.783 -63.0136 -1.2389 178.9645 -179.8124 0.1801 -0.0109 179.9817 179.8272 -0.2067 0.0278 179.9939 -0.0051 -179.9919 180.0024 0.0156 -0.0288 179.9889 -179.9955 0.0222 0.0043 -179.9957 179.9911 -0.0089 0.0125 -179.9875 179.9948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999995 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6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15944 0.83086 0.83251 0.75908 0.99717 0.99850 1.00486 0.16086 0.14949 0.15563 1.17438 0.81408 0.73321 0.65514 0.89800 0.80604 0.90710 0.08761 0.09207 0.21228 1.17438 0.81408 0.73319 0.65522 0.89676 0.96444 0.74994 0.08673 0.26094 0.04445 1.17428 0.81402 0.71906 0.63345 0.88690 0.88760 0.86373 0.04446 0.12234 0.06811 1.17425 0.81416 0.71969 0.65760 0.83695 0.94059 0.90045 0.04535 0.30656 0.12095 1.17425 0.81416 0.71972 0.65751 0.83715 0.90577 0.93505 0.04594 0.14321 0.28347 1.17425 0.81426 0.73290 0.71077 0.98811 0.79639 0.89779 0.21124 0.09544 0.16824 1.17427 0.81423 0.73483 0.70390 0.73915 0.96383 0.97397 0.05349 0.20678 0.21112 1.17434 0.81390 0.75322 0.37322 0.89322 0.88402 0.83098 -0.17309 -0.15760 0.04248 1.17436 0.81400 0.75269 0.55053 0.92842 0.88305 0.81914 0.09007 0.22195 0.23711 1.17432 0.81401 0.75005 0.51813 0.93585 0.88030 0.82628 0.13466 0.15488 0.21039 1.17439 0.81409 0.75740 0.52154 0.93459 0.87836 0.80457 0.06279 0.09820 0.16959 1.17439 0.81408 0.75593 0.53207 0.92068 0.88798 0.81106 -0.01390 0.16678 0.20186 1.17440 0.81412 0.75732 0.53464 0.95151 0.86495 0.80070 0.13085 0.05576 0.15015 0.50622 0.21938 0.50582 0.22497 0.50581 0.22493 0.50622 0.21934 0.51102 0.25908 0.50296 0.21799 0.51260 0.23410 0.51261 0.23415 0.50296 0.21806 0.50519 0.21658 0.50438 0.22170 0.50438 0.22169 0.50377 0.22347 0.50430 0.22157 0.50377 0.22348 0.51919 0.23755 0.52320 0.26243 0.51600 0.23726 0.51667 0.24092 0.51538 0.23303 11.1925 0.2152 0.1608 11.1958 -27.2168 -73.9864 -77.1489 1.1563 0.7124 3.8845 32.2339 -14.5357 -17.6982 1.1563 0.7124 3.8845 79.6526 -0.1772 -5.1725 1.9578 3.2534 1.6946 11.2910 0.7923 1.5446 -11.4970 -2750.7587 -465.6276 -423.0827 -3.2139 1.4161 5.2952 -17.5120 12.6633 -35.2312 -639.0037 -669.7782 -135.8598 38.0508 0.1880 0.2747 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999995 AuxInfo=1/0/N:7,8,14,12,13,10,11,5,6,2,3,9,4,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,14.4/rA:34N4CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s2s4;s3s4;s1;s1;s4;s9;s9;s10;s11;s12s13;s2;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.551480 0.000000 1.551428 2.525757 0.000000 3.041123 2.562308 2.562956 0.000000 2.573933 1.535438 2.960972 1.554093 0.000000 2.572434 2.959138 1.535182 1.554100 2.535776 0.000000 1.525057 2.532572 2.532014 3.755838 3.126906 3.124755 0.000000 1.526092 2.503357 2.503333 4.386338 3.889162 3.888136 2.476492 0.000000 4.464396 3.925486 3.924359 1.528595 2.562265 2.560036 4.894343 5.877081 0.000000 5.592983 4.933071 4.917140 2.553331 3.649769 3.628180 6.212451 6.892392 1.417190 0.000000 4.994831 4.594530 4.605906 2.568648 3.161580 3.177407 4.992658 6.504342 1.419611 2.440605 0.000000 6.885110 6.224881 6.209596 3.858197 4.836875 4.817232 7.347994 8.239582 2.460531 1.413285 2.821979 0.000000 6.406502 5.958235 5.964421 3.866876 4.477862 4.485675 6.347205 7.915877 2.460469 2.820873 1.411865 2.444098 0.000000 7.234665 6.662018 6.656423 4.374620 5.176809 5.169478 7.408802 8.691108 2.846072 2.448462 2.449127 1.412848 1.414319 0.000000 2.146580 1.104091 3.464248 3.535016 2.204844 3.959664 2.694252 2.723640 4.758134 5.789310 5.257219 7.011087 6.576385 7.353572 0.000000 2.132289 1.105242 2.753851 2.830989 2.182994 3.339015 3.445855 2.607423 4.245953 4.995648 5.177774 6.357648 6.500433 7.008846 1.794328 0.000000 2.132078 2.754277 1.105030 2.832469 3.341060 2.183729 3.445175 2.606834 4.245801 4.980956 5.188564 6.343686 6.506838 7.004409 3.738238 2.519459 0.000000 2.146685 3.464338 1.104099 3.535293 3.961266 2.204334 2.692958 2.724447 4.755801 5.765746 5.272992 6.987400 6.584785 7.344058 4.268939 3.738374 1.794275 0.000000 3.386680 2.789444 2.789200 1.110553 2.163677 2.163076 4.436930 4.469669 2.145770 2.583795 3.454297 3.995723 4.606195 4.824418 3.813938 2.603379 2.604199 3.813472 0.000000 3.501106 2.140728 3.942934 2.189615 1.105607 3.496592 4.109519 4.636775 2.820488 3.598628 3.493787 4.701158 4.619781 5.131643 2.524638 2.470257 4.128360 4.990144 2.473060 0.000000 2.911641 2.193297 3.436287 2.202409 1.105582 2.870636 2.887316 4.315462 2.790812 4.062030 2.853119 5.048451 4.135455 5.081580 2.522403 3.106322 4.078270 4.264233 3.091080 1.762869 0.000000 2.909907 3.433741 2.193399 2.201723 2.869847 1.105317 2.884600 4.314291 2.787962 4.040349 2.871713 5.027458 4.144275 5.073017 4.261966 4.075792 3.106908 2.522293 3.090057 3.887362 2.766912 0.000000 3.499989 3.941690 2.140361 2.189307 3.496486 1.105654 4.107087 4.636394 2.815965 3.560120 3.516935 4.665337 4.631266 5.117572 4.988988 4.127019 2.471506 2.523837 2.472305 4.339251 3.887782 1.762403 0.000000 2.162977 2.775601 2.777915 3.325143 2.783141 2.783581 1.096972 3.439850 4.195236 5.582059 4.065787 6.596083 5.370582 6.510971 3.043413 3.791797 3.793446 3.046158 4.214559 3.788637 2.250421 2.250751 3.789137 0.000000 2.149988 2.753642 3.481560 4.480149 3.510660 4.107270 1.100858 2.692904 5.595750 6.909415 5.641977 8.027907 6.963902 8.054770 2.450626 3.690909 4.259946 3.697964 5.127009 4.312696 3.181737 3.883553 5.136206 1.796001 0.000000 2.149679 3.481823 2.749336 4.476169 4.107245 3.503618 1.100885 2.695683 5.590231 6.896325 5.643400 8.014161 6.962313 8.046006 3.700572 4.260391 3.687143 2.445020 5.123142 5.136854 3.884244 3.173925 4.304609 1.795927 1.802036 0.000000 2.155890 2.730558 3.464361 5.016481 4.198692 4.709971 2.701529 1.101070 6.464816 7.520892 7.002172 8.843070 8.404181 9.235938 2.486200 2.936629 3.626869 3.724155 5.156762 4.813845 4.506688 5.027839 5.565815 3.708900 2.448169 3.042825 0.000000 2.155267 2.717559 2.719161 4.450346 4.110974 4.111348 3.436006 1.100661 5.978890 6.809001 6.815144 8.204131 8.207766 8.824941 3.082057 2.348562 2.349952 3.085533 4.256270 4.713395 4.772800 4.772954 4.715211 4.285106 3.700193 3.702767 1.800155 0.000000 2.155738 3.464274 2.728836 5.015592 4.711062 4.196705 2.702550 1.101048 6.463314 7.512062 7.006989 8.834124 8.406779 9.232159 3.724258 3.626477 2.933243 2.485340 5.155038 5.566247 5.029891 4.505479 4.811824 3.711119 3.039969 2.452307 1.801542 1.800279 0.000000 5.645681 4.936405 4.911258 2.753122 3.880415 3.848527 6.506479 6.783670 2.180413 1.097338 3.437650 2.174949 3.918189 3.439273 5.840965 4.753966 4.728978 5.804653 2.314366 3.745906 4.541346 4.511135 3.688616 6.036969 7.200995 7.184089 7.450566 6.526443 7.436990 0.000000 4.551536 4.329221 4.354680 2.792625 3.035600 3.070791 4.251691 6.076537 2.192464 3.443781 1.098330 3.920129 2.166157 3.435549 4.875087 5.103841 5.125946 4.912137 3.850532 3.576128 2.404954 2.452726 3.625957 3.231889 4.858893 4.870113 6.500734 6.552498 6.512764 4.356844 0.000000 7.769569 7.059985 7.038396 4.729258 5.732133 5.705721 8.338381 9.058268 3.449423 2.176796 3.916955 1.094983 3.437831 2.178065 7.858313 7.067001 7.046490 7.824864 4.667712 5.495707 6.040562 6.012783 5.447406 7.631731 9.019879 9.002555 9.682514 8.923563 9.669820 2.499751 5.015111 0.000000 7.006526 6.640656 6.652937 4.743582 5.189835 5.205051 6.723056 8.532115 3.450571 3.916030 2.176406 3.436955 1.095159 2.178253 7.161491 7.296286 7.308097 7.179558 5.580185 5.373431 4.648101 4.666301 5.397054 5.674845 7.282957 7.285664 8.963249 8.931744 8.969502 5.013349 2.487272 4.343726 0.000000 8.313933 7.735770 7.729331 5.469469 6.236764 6.228707 8.432264 9.778524 3.940926 3.441575 3.441509 2.179665 2.180480 1.094853 8.395311 8.087099 8.081817 8.384302 5.896879 6.141520 6.088751 6.079378 6.126070 7.499475 9.061111 9.051642 10.312764 9.919791 10.308447 4.343597 4.336702 2.511670 2.510468 0.000000 1.9157040 0.3228937 0.3124869 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 178 178 178 178 178 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38580 LenC2= 7223 LenP2D= 24374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 9.65D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 178 178 178 178 178 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -560.875809920791 -560.950858297777 -0.075048376986 -561.110482273272 -0.159623975495 -561.115913152486 -0.005430879214 -561.119659999866 -0.003746847380 -561.119714166382 -0.000054166516 -561.119723152358 -0.000008985976 -561.119989284204 -0.000266131846 -561.119989480047 -0.000000195843 -561.119989700776 -0.000000220729 -561.119990003916 -0.000000303141 -561.119990008321 -0.000000004405 -561.119990008639 -0.000000000318 -561.119990008669 -0.000000000029 -561.119990008674 -0.000000000006 -561.119990009 15 5.583119222557e+02 -3.109493006261e+03 1.078212264957e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 402653184 MDV= 269845012 LenX= 269845012 LenY= 269812171 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.40348265e+00 8.46586396e-02 6.32616132e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012887436 -0.000971605 -0.000609111 -0.003332310 -0.016123014 0.010761611 -0.003477792 0.003848867 -0.019123635 -0.001841525 -0.004277399 -0.002851692 -0.003828176 -0.003477413 0.007102137 -0.003760584 0.005320327 -0.005623940 -0.005227180 0.018059107 0.012132173 0.020460526 -0.004891317 -0.003439918 0.007619557 -0.007639720 -0.005162810 -0.001432731 -0.003877612 -0.002604933 0.001374381 0.002324430 0.001526612 -0.008881454 -0.007593753 -0.005074537 -0.002327028 0.009924603 0.006713002 -0.011825961 0.002117033 0.001480250 0.001447730 0.004929583 -0.006910386 0.001125124 0.008794776 -0.000984756 0.001183118 0.002429603 0.008458310 0.001499631 -0.004514663 0.007214064 -0.000438414 0.006240931 0.004145578 0.004846347 0.002646317 -0.003240217 0.001042440 -0.000670050 -0.001830029 0.001017960 -0.002161738 -0.000054844 0.004873219 -0.001988855 0.003647518 0.005071289 -0.004757110 -0.003240929 0.000005293 -0.005768841 -0.003944129 -0.000008559 -0.005825624 -0.003913319 -0.006665135 0.001542411 0.000908886 -0.006623366 0.002143677 0.001523972 -0.006702915 0.001421433 0.001123516 0.002605161 -0.003721961 -0.002546738 0.004698630 0.004960627 0.003354555 -0.001945602 -0.001443107 -0.000964786 -0.000923690 0.002441030 0.001649634 -0.002515421 0.000559026 0.000378891 0.020460526 0.005928748 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -561.126041872208 -561.126098501222 -0.000056629014 -561.126097132886 0.000001368336 -561.126353080872 -0.000255947986 -561.126353499321 -0.000000418449 -561.126353469543 0.000000029778 -561.126353643739 -0.000000174197 -561.126353655620 -0.000000011881 -561.126353656156 -0.000000000536 -561.126353656191 -0.000000000035 -561.126353656195 -0.000000000004 -561.126353656 11 5.580547696073e+02 -3.091835781180e+03 1.069569199489e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 402653184 MDV= 269845012 LenX= 269845012 LenY= 269812171 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.282124 -10.105782 -10.105749 -10.102324 -10.100578 -10.045448 -10.045351 -10.044618 -10.017981 -10.004681 -10.001694 -9.999279 -9.997493 -9.995972 -1.084058 -0.900489 -0.867436 -0.860135 -0.836806 -0.814594 -0.770107 -0.767126 -0.738300 -0.721038 -0.669382 -0.642058 -0.636943 -0.623844 -0.613115 -0.601274 -0.576624 -0.556123 -0.544886 -0.541445 -0.530248 -0.519902 -0.516165 -0.514082 -0.511156 -0.502949 -0.489723 -0.483535 -0.471353 -0.466827 -0.446861 -0.441503 -0.428536 -0.411107 -0.395082 -0.392028 -0.320804 -0.317568 -0.135737 -0.134515 -0.132108 -0.090625 -0.082147 -0.080726 -0.078953 -0.065005 -0.042404 -0.038777 -0.030797 -0.017148 -0.013176 -0.008771 -0.003087 0.001599 0.003983 0.010677 0.026319 0.031875 0.038894 0.045156 0.047446 0.053738 0.054074 0.064997 0.071263 0.072156 0.082462 0.094057 0.096055 0.108577 0.118775 0.124535 0.133219 0.135785 0.147942 0.152331 0.155816 0.161223 0.167232 0.178406 0.185732 0.189602 0.201401 0.213471 0.215084 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2.969923 2.879685 2.983222 3.105045 2.836878 2.718205 2.750709 2.968292 2.992951 2.576522 2.814644 2.841812 2.615861 2.737244 2.726524 2.715257 2.679428 2.642895 2.564383 2.622108 2.728097 2.810152 2.712958 2.710505 2.880623 3.059829 4.133099 3.117947 57.407667 57.391708 57.407754 57.411042 57.398147 57.405648 57.405518 57.392090 57.390878 57.395250 57.387576 57.395500 57.382010 80.070336 5.580547696073D+02 PT1081S Tue Nov 7 22:07:25 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.048404 -0.379899 -0.380136 -0.213944 -0.516537 -0.516230 -0.589393 -0.575569 0.565292 -0.471311 -0.398868 -0.215528 -0.250931 -0.234391 0.274402 0.269209 0.269256 0.274442 0.229896 0.279047 0.253297 0.253240 0.278983 0.278233 0.273918 0.273923 0.272754 0.274131 0.272748 0.243263 0.214370 0.246740 0.242411 0.251587 1.00000 -10.04545 -10.04535 -10.04462 -10.01798 -10.00468 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168 169 170 171 172 173 174 175 176 177 178 179 180 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.28212 -10.10578 -10.10575 -10.10232 -10.10058 -10.04545 -10.04535 -10.04462 -10.01798 -10.00468 -10.00169 -9.99928 -9.99749 -9.99597 -1.08406 -0.90049 -0.86744 -0.86014 -0.83681 -0.81459 -0.77011 -0.76713 -0.73830 -0.72104 -0.66938 -0.64206 -0.63694 -0.62384 -0.61311 -0.60127 -0.57662 -0.55612 -0.54489 -0.54144 -0.53025 -0.51990 -0.51617 -0.51408 -0.51116 -0.50295 -0.48972 -0.48353 -0.47135 -0.46683 -0.44686 -0.44150 -0.42854 -0.41111 -0.39508 -0.39203 -0.32080 -0.31757 -0.13574 -0.13452 -0.13211 -0.09062 -0.08215 -0.08073 -0.07895 -0.06500 -0.04240 -0.03878 -0.03080 -0.01715 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-0.00905 -0.05784 -0.00124 -0.00681 -0.06009 0.06241 -0.03669 0.00244 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15948 0.83082 0.83181 0.77005 0.98940 0.99234 0.99937 0.16642 0.16694 0.17493 1.17440 0.81405 0.73691 0.65106 0.89492 0.80337 0.90626 0.09309 0.09131 0.20469 1.17440 0.81405 0.73701 0.65079 0.89293 0.96692 0.74482 0.09149 0.25066 0.04700 1.17430 0.81403 0.71884 0.64402 0.87910 0.88855 0.86038 0.03711 0.11974 0.07247 1.17426 0.81417 0.72104 0.65658 0.83195 0.94303 0.89987 0.04357 0.29817 0.11864 1.17426 0.81416 0.72120 0.65566 0.83230 0.90568 0.93686 0.04442 0.14264 0.27354 1.17428 0.81423 0.73751 0.70786 0.98937 0.79014 0.89745 0.20494 0.08829 0.15731 1.17430 0.81420 0.73923 0.70396 0.73896 0.95906 0.97252 0.05355 0.19031 0.19588 1.17438 0.81395 0.75177 0.39839 0.88311 0.87608 0.82904 -0.17061 -0.14628 0.03916 1.17440 0.81403 0.75222 0.56552 0.92094 0.87473 0.81590 0.08802 0.21738 0.23635 1.17436 0.81403 0.74951 0.54148 0.92757 0.87082 0.82078 0.12716 0.15832 0.21083 1.17442 0.81412 0.75736 0.53060 0.92580 0.87143 0.80416 0.05689 0.10551 0.17239 1.17442 0.81411 0.75623 0.53917 0.91261 0.88037 0.80961 -0.01222 0.16499 0.20107 1.17443 0.81415 0.75763 0.54513 0.94717 0.85551 0.79647 0.13058 0.06090 0.14936 0.51129 0.21843 0.51151 0.22672 0.51159 0.22650 0.51129 0.21839 0.51548 0.26205 0.50641 0.21715 0.51331 0.23836 0.51334 0.23692 0.50644 0.21731 0.50978 0.21233 0.50739 0.22712 0.50739 0.22698 0.50667 0.22754 0.50747 0.22592 0.50668 0.22749 0.51567 0.24850 0.51784 0.27318 0.51392 0.24154 0.51433 0.24563 0.51345 0.23739 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.081568 -0.370077 -0.370080 -0.208533 -0.501259 -0.500725 -0.561398 -0.541961 0.551021 -0.459490 -0.394863 -0.212680 -0.240361 -0.231319 0.270280 0.261771 0.261904 0.270324 0.222473 0.276438 0.248325 0.249738 0.276244 0.277891 0.265494 0.265632 0.265793 0.266613 0.265830 0.235822 0.208980 0.244537 0.240038 0.249167 1.00000 4.43711869e+00 8.23491062e-02 5.48765480e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 11.2780 0.2093 0.1395 11.2808 -25.8087 -74.3424 -77.3335 1.1667 0.7847 4.0283 33.3528 -15.1808 -18.1720 1.1667 0.7847 4.0283 81.0488 -0.6108 -5.1314 3.0425 4.1687 1.6400 12.5115 0.4730 0.7621 -12.8078 -2852.2116 -467.0529 -430.0297 -3.8859 2.9581 -1.3659 -18.7276 8.7980 -36.3535 -661.3681 -691.7588 -136.3335 39.7618 -2.8954 -2.1240 0 -561.1263537 7.967E-9 3.169E-5 24.7969956,-11.2865882,-13.5104073,0.8673878,0.5833697,2.9949193 C01 [X(C13H20N1)] 4.0419689 0.0688712 0.0229977 @ -0.000059714 0.000036152 0.000015916 0.000009905 0.000052106 -0.000019998 -0.000002833 0.000001583 0.000047555 -0.000020359 -0.000110851 0.000030700 0.000055186 0.000009701 -0.000079985 0.000060719 -0.000018483 -0.000044519 -0.000024833 -0.000088507 -0.000057334 -0.000081067 0.000024378 0.000020574 0.000072053 0.000027532 -0.000010227 0.000022260 -0.000029056 -0.000064462 0.000026123 0.000039140 0.000044172 -0.000016834 -0.000024109 -0.000019618 0.000015620 0.000027278 0.000019807 -0.000051708 0.000014763 0.000010925 -0.000009931 -0.000011230 -0.000030897 0.000008241 -0.000000165 0.000011392 0.000001050 0.000022723 -0.000012194 -0.000014436 -0.000026365 -0.000004220 -0.000015746 -0.000041938 0.000003797 -0.000020643 0.000028231 0.000006791 0.000018866 -0.000008263 0.000073694 -0.000012203 0.000061092 -0.000005612 -0.000023501 0.000018938 0.000033092 0.000036977 0.000012338 0.000011257 0.000003061 0.000003487 -0.000000957 -0.000000505 0.000004844 0.000003945 0.000011825 -0.000006473 -0.000009961 0.000007622 -0.000016540 -0.000014580 0.000009300 -0.000003812 -0.000010075 -0.000013110 -0.000010957 0.000010856 0.000010143 -0.000000055 0.000011651 -0.000003838 -0.000001597 0.000000541 0.000002899 0.000008505 0.000016059 -0.000000587 0.000005609 0.000011914 170.14579999999995 AuxInfo=1/0/N:7,8,14,12,13,10,11,5,6,2,3,9,4,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,14.4/rA:34N4CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s2s4;s3s4;s1;s1;s4;s9;s9;s10;s11;s12s13;s2;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000202331 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H20N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.14579999999995 1 1 AuxInfo=1/0/N:7,8,14,12,13,10,11,5,6,2,3,9,4,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,14.4/rA:34N4CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s2s4;s3s4;s1;s1;s4;s9;s9;s10;s11;s12s13;s2;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25753.inp" -scrdir="/scratch/" chk=000202331-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000202331 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000335 0.000085 0.056817 0.017231 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.861020e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 903.0854444463 180 416 180 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999995 AuxInfo=1/0/N:7,8,14,12,13,10,11,5,6,2,3,9,4,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,14.4/rA:34N4CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s2s4;s3s4;s1;s1;s4;s9;s9;s10;s11;s12s13;s2;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.551480 0.000000 1.551428 2.525757 0.000000 3.041123 2.562308 2.562956 0.000000 2.573934 1.535438 2.960973 1.554094 0.000000 2.572434 2.959138 1.535181 1.554100 2.535776 0.000000 1.525057 2.532573 2.532014 3.755838 3.126906 3.124754 0.000000 1.526092 2.503357 2.503334 4.386338 3.889163 3.888137 2.476493 0.000000 4.464396 3.925486 3.924359 1.528595 2.562265 2.560036 4.894342 5.877081 0.000000 5.592983 4.933071 4.917140 2.553331 3.649769 3.628180 6.212451 6.892393 1.417189 0.000000 4.994831 4.594531 4.605906 2.568649 3.161580 3.177408 4.992658 6.504343 1.419612 2.440604 0.000000 6.885110 6.224881 6.209596 3.858197 4.836875 4.817232 7.347994 8.239582 2.460531 1.413284 2.821979 0.000000 6.406502 5.958235 5.964420 3.866877 4.477862 4.485676 6.347205 7.915877 2.460470 2.820872 1.411864 2.444098 0.000000 7.234665 6.662018 6.656423 4.374620 5.176809 5.169478 7.408801 8.691109 2.846072 2.448461 2.449126 1.412848 1.414319 0.000000 2.146580 1.104091 3.464248 3.535016 2.204844 3.959664 2.694252 2.723640 4.758134 5.789310 5.257219 7.011087 6.576385 7.353571 0.000000 2.132289 1.105242 2.753852 2.830989 2.182995 3.339016 3.445856 2.607423 4.245953 4.995648 5.177774 6.357648 6.500433 7.008846 1.794329 0.000000 2.132078 2.754276 1.105030 2.832469 3.341060 2.183729 3.445175 2.606835 4.245801 4.980956 5.188564 6.343686 6.506838 7.004409 3.738238 2.519459 0.000000 2.146685 3.464339 1.104099 3.535293 3.961267 2.204334 2.692958 2.724447 4.755801 5.765746 5.272993 6.987399 6.584784 7.344058 4.268939 3.738375 1.794276 0.000000 3.386681 2.789444 2.789201 1.110553 2.163677 2.163076 4.436931 4.469670 2.145769 2.583795 3.454298 3.995722 4.606194 4.824418 3.813939 2.603379 2.604200 3.813473 0.000000 3.501105 2.140727 3.942934 2.189615 1.105607 3.496592 4.109519 4.636775 2.820487 3.598628 3.493787 4.701158 4.619781 5.131643 2.524637 2.470257 4.128359 4.990144 2.473060 0.000000 2.911642 2.193298 3.436288 2.202409 1.105581 2.870636 2.887317 4.315462 2.790812 4.062029 2.853119 5.048450 4.135454 5.081579 2.522403 3.106323 4.078270 4.264234 3.091080 1.762869 0.000000 2.909907 3.433741 2.193399 2.201723 2.869847 1.105317 2.884599 4.314291 2.787963 4.040349 2.871714 5.027458 4.144275 5.073018 4.261965 4.075792 3.106908 2.522292 3.090058 3.887361 2.766913 0.000000 3.499989 3.941689 2.140361 2.189307 3.496486 1.105654 4.107086 4.636394 2.815965 3.560120 3.516936 4.665336 4.631266 5.117572 4.988987 4.127019 2.471506 2.523837 2.472305 4.339250 3.887782 1.762404 0.000000 2.162977 2.775601 2.777915 3.325143 2.783141 2.783581 1.096972 3.439851 4.195236 5.582059 4.065787 6.596083 5.370582 6.510970 3.043412 3.791798 3.793446 3.046159 4.214560 3.788636 2.250421 2.250750 3.789137 0.000000 2.149988 2.753643 3.481561 4.480149 3.510660 4.107270 1.100859 2.692903 5.595750 6.909415 5.641977 8.027907 6.963903 8.054770 2.450627 3.690909 4.259946 3.697965 5.127010 4.312696 3.181738 3.883553 5.136206 1.796002 0.000000 2.149679 3.481823 2.749336 4.476169 4.107245 3.503618 1.100885 2.695683 5.590231 6.896325 5.643400 8.014161 6.962313 8.046005 3.700572 4.260392 3.687143 2.445020 5.123142 5.136854 3.884245 3.173925 4.304609 1.795927 1.802036 0.000000 2.155890 2.730558 3.464362 5.016481 4.198692 4.709971 2.701529 1.101070 6.464815 7.520892 7.002173 8.843069 8.404181 9.235938 2.486200 2.936629 3.626869 3.724156 5.156762 4.813844 4.506688 5.027839 5.565815 3.708900 2.448169 3.042826 0.000000 2.155267 2.717559 2.719162 4.450346 4.110974 4.111348 3.436006 1.100662 5.978890 6.809002 6.815144 8.204131 8.207766 8.824941 3.082057 2.348562 2.349952 3.085534 4.256270 4.713394 4.772800 4.772954 4.715211 4.285106 3.700193 3.702768 1.800155 0.000000 2.155738 3.464274 2.728836 5.015592 4.711062 4.196705 2.702550 1.101048 6.463314 7.512062 7.006989 8.834123 8.406779 9.232159 3.724258 3.626477 2.933243 2.485340 5.155039 5.566246 5.029892 4.505479 4.811824 3.711119 3.039969 2.452307 1.801543 1.800279 0.000000 5.645681 4.936405 4.911257 2.753121 3.880414 3.848527 6.506478 6.783670 2.180412 1.097338 3.437649 2.174948 3.918189 3.439272 5.840965 4.753966 4.728978 5.804652 2.314365 3.745906 4.541345 4.511135 3.688615 6.036968 7.200995 7.184089 7.450565 6.526443 7.436990 0.000000 4.551536 4.329222 4.354680 2.792626 3.035601 3.070792 4.251691 6.076538 2.192465 3.443781 1.098331 3.920129 2.166157 3.435549 4.875087 5.103842 5.125947 4.912137 3.850533 3.576128 2.404954 2.452727 3.625957 3.231889 4.858894 4.870114 6.500735 6.552499 6.512764 4.356844 0.000000 7.769568 7.059985 7.038396 4.729257 5.732132 5.705721 8.338380 9.058268 3.449422 2.176796 3.916954 1.094982 3.437831 2.178065 7.858312 7.067001 7.046490 7.824863 4.667711 5.495707 6.040561 6.012782 5.447406 7.631730 9.019879 9.002554 9.682514 8.923562 9.669820 2.499751 5.015110 0.000000 7.006526 6.640656 6.652936 4.743583 5.189835 5.205051 6.723056 8.532115 3.450571 3.916029 2.176405 3.436955 1.095159 2.178253 7.161491 7.296286 7.308097 7.179557 5.580185 5.373431 4.648101 4.666301 5.397053 5.674844 7.282958 7.285664 8.963249 8.931744 8.969502 5.013348 2.487272 4.343726 0.000000 8.313933 7.735770 7.729330 5.469469 6.236763 6.228707 8.432263 9.778524 3.940926 3.441574 3.441508 2.179665 2.180480 1.094853 8.395311 8.087099 8.081817 8.384301 5.896878 6.141521 6.088751 6.079378 6.126069 7.499475 9.061111 9.051642 10.312763 9.919791 10.308447 4.343597 4.336701 2.511670 2.510467 0.000000 C13H20N(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999995 AuxInfo=1/0/N:7,8,14,12,13,10,11,5,6,2,3,9,4,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,14.4/rA:34N4CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s2s4;s3s4;s1;s1;s4;s9;s9;s10;s11;s12s13;s2;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9157037 0.3228937 0.3124869 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38580 LenC2= 7223 LenP2D= 24374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 9.65D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 178 178 178 178 178 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -560.888908124612 -560.958592029342 -0.069683904730 -561.115008506044 -0.156416476702 -561.122351596526 -0.007343090482 -561.126429458886 -0.004077862360 -561.126488564769 -0.000059105882 -561.126503345264 -0.000014780496 -561.126505624974 -0.000002279709 -561.126394465061 0.000111159913 -561.126394853414 -0.000000388353 -561.126394831754 0.000000021659 -561.126394880378 -0.000000048623 -561.126394883202 -0.000000002825 -561.126394883537 -0.000000000334 -561.126394883576 -0.000000000039 -561.126394883568 0.000000000008 -561.126394884 16 5.580546516321e+02 -3.091835401360e+03 1.069568910398e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773257. IVT= 118282 IEndB= 118282 NGot= 402653184 MDV= 269844708 LenX= 269844708 LenY= 269811867 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135664874. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.66D-15 1.00D-09 XBig12= 2.32D+02 6.28D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.66D-15 1.00D-09 XBig12= 4.95D+01 1.35D+00. 102 vectors produced by pass 2 Test12= 6.66D-15 1.00D-09 XBig12= 2.17D-01 6.35D-02. 102 vectors produced by pass 3 Test12= 6.66D-15 1.00D-09 XBig12= 2.50D-05 6.84D-04. 46 vectors produced by pass 4 Test12= 6.66D-15 1.00D-09 XBig12= 1.06D-08 1.55D-05. 3 vectors produced by pass 5 Test12= 6.66D-15 1.00D-09 XBig12= 1.06D-12 1.46D-07. 2 vectors produced by pass 6 Test12= 6.66D-15 1.00D-09 XBig12= 6.17D-16 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 459 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.241 -0.639 130.062 0.288 -0.290 96.327 279.931 -0.130 260.319 0.747 -1.167 154.988 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1823.200S Tue Nov 7 22:15:09 2017 -14.28212 -10.10577 -10.10574 -10.10232 -10.10058 -10.04544 -10.04534 -10.04462 -10.01800 -10.00470 -10.00171 -9.99929 -9.99750 -9.99598 -1.08406 -0.90049 -0.86745 -0.86013 -0.83681 -0.81460 -0.77011 -0.76713 -0.73830 -0.72104 -0.66938 -0.64207 -0.63695 -0.62385 -0.61311 -0.60127 -0.57663 -0.55612 -0.54489 -0.54145 -0.53025 -0.51990 -0.51617 -0.51408 -0.51116 -0.50295 -0.48973 -0.48354 -0.47135 -0.46683 -0.44686 -0.44150 -0.42854 -0.41112 -0.39509 -0.39203 -0.32081 -0.31758 -0.13575 -0.13451 -0.13212 -0.09062 -0.08215 -0.08072 -0.07895 -0.06501 -0.04240 -0.03878 -0.03079 -0.01716 -0.01318 -0.00877 -0.00310 0.00159 0.00399 0.01067 0.02632 0.03187 0.03889 0.04515 0.04743 0.05373 0.05408 0.06499 0.07126 0.07216 0.08246 0.09406 0.09606 0.10857 0.11876 0.12452 0.13321 0.13579 0.14795 0.15233 0.15580 0.16123 0.16723 0.17840 0.18573 0.18960 0.20137 0.21347 0.21508 0.22345 0.24356 0.24509 0.25606 0.26248 0.27366 0.28620 0.29303 0.29750 0.30383 0.31595 0.31706 0.32638 0.33104 0.34445 0.34765 0.37504 0.37845 0.39617 0.40324 0.41227 0.43237 0.47690 0.48625 0.51004 0.52489 0.53458 0.54521 0.57124 0.61481 0.65331 0.65829 0.67055 0.73579 0.73897 0.75730 0.76589 0.78806 0.79846 0.82657 0.83643 0.85230 0.85941 0.86322 0.89404 0.90620 0.92584 0.93455 0.95406 0.96341 0.98701 1.01582 1.01842 1.03403 1.05967 1.06346 1.07858 1.08467 1.10261 1.14178 1.16462 1.18559 1.23175 1.30894 1.35414 1.40158 1.41007 22.22703 22.32805 22.40454 22.41083 22.41435 22.44860 22.46327 22.50661 22.52710 22.55190 22.57554 22.59266 22.68403 31.29165 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.081383 -0.370113 -0.370138 -0.208430 -0.501070 -0.500578 -0.561644 -0.542054 0.550594 -0.459331 -0.394820 -0.212677 -0.240341 -0.231336 0.270264 0.261748 0.261914 0.270298 0.222451 0.276407 0.248248 0.249678 0.276232 0.277908 0.265563 0.265691 0.265808 0.266646 0.265849 0.235823 0.208993 0.244548 0.240059 0.249190 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N C C C C C C C C C C C C C -0.081383 0.161899 0.162075 0.014021 0.023586 0.025333 0.247518 0.256250 0.550594 -0.223508 -0.185828 0.031872 -0.000282 0.017853 1.00000 4.04208861e+00 4.75851643e-02 -9.05432823e-03 1.83240954e+02 -6.39213824e-01 1.30062055e+02 2.87792849e-01 -2.89535288e-01 9.63273249e+01 -8.7795 -0.0006 -0.0004 0.0003 6.3229 22.3372 41.0917 55.9430 89.5859 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.6920 55.8496 89.5657 164.0585 178.4815 226.3704 233.8987 255.8321 275.2840 311.4752 316.2805 376.5628 404.5477 421.4823 427.0455 471.5727 472.6201 523.9753 532.1815 616.7989 638.8325 671.7965 708.4756 767.8268 771.1789 789.8182 851.5278 864.0001 868.3488 889.5374 921.6698 936.0195 951.3637 979.4082 989.9540 996.2431 1007.2473 1028.2857 1028.9600 1045.0685 1061.9072 1086.6832 1088.1576 1104.7697 1157.7044 1169.6094 1180.0245 1192.3999 1193.0034 1198.3987 1212.0606 1263.0464 1268.5483 1278.0527 1313.9873 1314.9347 1337.9523 1348.9821 1355.4383 1365.4424 1372.6341 1386.9023 1419.3828 1441.5857 1445.4902 1452.3818 1453.8276 1459.0083 1472.6985 1473.9781 1483.2940 1484.3084 1486.7374 1498.6808 1595.3311 1612.9417 2967.5954 3008.7945 3011.4436 3014.3343 3017.4325 3022.1381 3032.1040 3063.3283 3067.0322 3087.9419 3092.9544 3103.5006 3120.2174 3137.9522 3141.6178 3142.2880 3144.1420 3155.2881 3161.1791 3173.7116 3.5287 3.4211 3.5715 1.1455 3.3788 4.8416 1.2498 2.2084 1.7078 2.2641 2.3740 2.5423 2.8018 2.2802 2.1369 3.0439 2.5311 2.8920 3.1544 6.4163 4.1770 3.4682 1.7316 1.6736 1.8265 2.4925 1.2489 2.1297 3.2454 3.0765 1.4282 1.4300 2.4630 1.3892 4.7529 2.3612 1.3292 2.2204 2.1166 2.1261 1.6604 1.2567 1.5395 2.1172 1.8827 1.3958 1.0577 1.1203 1.5007 1.6099 2.1628 1.3531 1.6670 1.4394 1.2407 1.4278 1.2655 1.3314 1.3030 1.5207 1.3624 4.9497 1.1515 1.1894 1.9967 1.0670 1.0734 1.0697 1.0580 1.1046 1.2426 1.1883 1.4734 1.0571 5.9525 6.1476 1.0837 1.0610 1.0617 1.0595 1.0570 1.0355 1.0342 1.1007 1.1009 1.1071 1.1076 1.0889 1.0893 1.1054 1.1050 1.1050 1.0890 1.0950 1.1037 1.1012 0.0034 0.0063 0.0169 0.0182 0.0634 0.1462 0.0403 0.0852 0.0763 0.1294 0.1399 0.2124 0.2702 0.2387 0.2296 0.3988 0.3331 0.4678 0.5264 1.4382 1.0044 0.9222 0.5121 0.5813 0.6400 0.9161 0.5335 0.9367 1.4418 1.4343 0.7148 0.7382 1.3134 0.7851 2.7444 1.3808 0.7945 1.3833 1.3204 1.3681 1.1032 0.8743 1.0740 1.5225 1.4867 1.1250 0.8677 0.9385 1.2584 1.3623 1.8720 1.2718 1.5805 1.3852 1.2621 1.4546 1.3347 1.4275 1.4105 1.6704 1.5124 5.6095 1.3668 1.4564 2.4581 1.3261 1.3367 1.3416 1.3520 1.4139 1.6107 1.5424 1.9189 1.3989 8.9259 9.4231 5.6231 5.6594 5.6727 5.6720 5.6705 5.5724 5.6019 6.0854 6.1012 6.2199 6.2431 6.1792 6.2484 6.4132 6.4255 6.4282 6.3431 6.4228 6.4984 6.5353 0.5521 0.5344 0.9571 0.0911 0.9551 3.8310 0.2278 0.6960 0.3792 0.0430 0.0530 0.2557 0.0002 0.1052 0.1192 1.0479 0.4435 1.3761 13.8693 0.0352 0.9515 0.7318 50.2685 5.2964 47.5655 5.6955 0.1500 5.4997 0.5457 51.2626 8.1190 9.9804 13.5986 0.4199 1.7211 7.7229 0.0896 9.1557 3.0818 0.3897 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